N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[4-(dimethylamino)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C29H33F3N4O4S — CID 44527096

IUPACN-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[4-(dimethylamino)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1ccc(CN2CCC(NC(=O)c3ccc(-c4ccc(N(C)C)cc4)s3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32N4O2S.C2HF3O2/c1-19(32)28-22-8-4-20(5-9-22)18-31-16-14-23(15-17-31)29-27(33)26-13-12-25(34-26)21-6-10-24(11-7-21)30(2)3;3-2(4,5)1(6)7/h4-13,23H,14-18H2,1-3H3,(H,28,32)(H,29,33);(H,6,7)
InChIKeyNDADYYVZUGISMY-UHFFFAOYSA-N
MW590.67 g/mol
LogP5.47
Rot. Bonds7

About N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[4-(dimethylamino)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[4-(dimethylamino)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527096) has the molecular formula C29H33F3N4O4S and a molecular weight of 590.67 g/mol. Its IUPAC name is N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[4-(dimethylamino)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[4-(dimethylamino)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527096
Molecular FormulaC29H33F3N4O4S
Molecular Weight590.67 g/mol
Exact Mass590.22
IUPAC NameN-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[4-(dimethylamino)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1ccc(CN2CCC(NC(=O)c3ccc(-c4ccc(N(C)C)cc4)s3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32N4O2S.C2HF3O2/c1-19(32)28-22-8-4-20(5-9-22)18-31-16-14-23(15-17-31)29-27(33)26-13-12-25(34-26)21-6-10-24(11-7-21)30(2)3;3-2(4,5)1(6)7/h4-13,23H,14-18H2,1-3H3,(H,28,32)(H,29,33);(H,6,7)
InChIKeyNDADYYVZUGISMY-UHFFFAOYSA-N
XLogP5.47
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.67
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[4-(dimethylamino)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[4-(dimethylamino)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527096) is N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[4-(dimethylamino)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[4-(dimethylamino)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[4-(dimethylamino)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)Nc1ccc(CN2CCC(NC(=O)c3ccc(-c4ccc(N(C)C)cc4)s3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[4-(dimethylamino)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NDADYYVZUGISMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2S.C2HF3O2/c1-19(32)28-22-8-4-20(5-9-22)18-31-16-14-23(15-17-31)29-27(33)26-13-12-25(34-26)21-6-10-24(11-7-21)30(2)3;3-2(4,5)1(6)7/h4-13,23H,14-18H2,1-3H3,(H,28,32)(H,29,33);(H,6,7).
What are the key properties of N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[4-(dimethylamino)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[4-(dimethylamino)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 590.67 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[4-(dimethylamino)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).